3-[2-(dimethylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile

C19H20N4O2S — CID 68804677

IUPAC3-[2-(dimethylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(N(C)C)nn12
InChIInChI=1S/C19H20N4O2S/c1-5-15-9-10-16-17(14-8-6-7-13(11-14)12-20)18(26(4,24)25)19(22(2)3)21-23(15)16/h6-11H,5H2,1-4H3
InChIKeyOAGWWPHJVBWVLJ-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.90
Rot. Bonds4

About 3-[2-(dimethylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile

3-[2-(dimethylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile (PubChem CID 68804677) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-[2-(dimethylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(dimethylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
PubChem CID68804677
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name3-[2-(dimethylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile
SMILESCCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(N(C)C)nn12
InChIInChI=1S/C19H20N4O2S/c1-5-15-9-10-16-17(14-8-6-7-13(11-14)12-20)18(26(4,24)25)19(22(2)3)21-23(15)16/h6-11H,5H2,1-4H3
InChIKeyOAGWWPHJVBWVLJ-UHFFFAOYSA-N
XLogP2.90
TPSA78.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
The IUPAC name of 3-[2-(dimethylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile (CID 68804677) is 3-[2-(dimethylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-(dimethylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-(dimethylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile is CCc1ccc2c(-c3cccc(C#N)c3)c(S(C)(=O)=O)c(N(C)C)nn12.
What is the InChIKey of 3-[2-(dimethylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
The InChIKey is OAGWWPHJVBWVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-5-15-9-10-16-17(14-8-6-7-13(11-14)12-20)18(26(4,24)25)19(22(2)3)21-23(15)16/h6-11H,5H2,1-4H3.
What are the key properties of 3-[2-(dimethylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile?
3-[2-(dimethylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile has a molecular weight of 368.46 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)-7-ethyl-3-methylsulfonylpyrrolo[1,2-b]pyridazin-4-yl]benzonitrile is sourced from PubChem (CID 68804677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).